3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C18H24N4O2 — CID 135760285

IUPAC3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C18H24N4O2/c1-2-24-15-10-8-13(9-11-15)12-16-17(23)20-18(22-21-16)19-14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,19,20,22,23)
InChIKeyBSPRYUPUVJDMHA-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.90
Rot. Bonds6

About 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135760285) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135760285
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C18H24N4O2/c1-2-24-15-10-8-13(9-11-15)12-16-17(23)20-18(22-21-16)19-14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,19,20,22,23)
InChIKeyBSPRYUPUVJDMHA-UHFFFAOYSA-N
XLogP2.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135506051
(2E)-3-(4-ethoxyphenyl)-N-[2-[2-[[(2E)-3-(4-ethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589382
3-((2-hydroxyethyl)amino)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 135561200
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
6-(3,4-Dimethoxybenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652092
2-[3-(dimethylamino)propylamino]-4-hydroxy-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-6-one
CID 659174
6-(4-ethoxybenzyl)-3-morpholino-1,2,4-triazin-5(4H)-one
CID 135561218
3-((3,4-dimethoxyphenethyl)amino)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135686505
N-[4-(4-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-4-phenoxybutanamide
CID 20905415
3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135511625
3-(cyclopentylamino)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 135561122
6-(4-ethoxybenzyl)-3-((2-morpholinoethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135561239

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135760285) is 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is CCOc1ccc(Cc2nnc(NC3CCCCC3)[nH]c2=O)cc1.
What is the InChIKey of 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is BSPRYUPUVJDMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-24-15-10-8-13(9-11-15)12-16-17(23)20-18(22-21-16)19-14-6-4-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H2,19,20,22,23).
What are the key properties of 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 328.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-6-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135760285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).